5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid

C23H23ClN2O3S — CID 167444821

IUPAC5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid
SMILESCc1cc(C2CC2)c(SNc2cc(C#N)c(Cl)cc2OC2CCCC2)cc1C(=O)O
InChIInChI=1S/C23H23ClN2O3S/c1-13-8-18(14-6-7-14)22(10-17(13)23(27)28)30-26-20-9-15(12-25)19(24)11-21(20)29-16-4-2-3-5-16/h8-11,14,16,26H,2-7H2,1H3,(H,27,28)
InChIKeyQEVTYMMVFRAGKA-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.54
Rot. Bonds7

About 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid

5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid (PubChem CID 167444821) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid
PubChem CID167444821
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid
SMILESCc1cc(C2CC2)c(SNc2cc(C#N)c(Cl)cc2OC2CCCC2)cc1C(=O)O
InChIInChI=1S/C23H23ClN2O3S/c1-13-8-18(14-6-7-14)22(10-17(13)23(27)28)30-26-20-9-15(12-25)19(24)11-21(20)29-16-4-2-3-5-16/h8-11,14,16,26H,2-7H2,1H3,(H,27,28)
InChIKeyQEVTYMMVFRAGKA-UHFFFAOYSA-N
XLogP6.54
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990
3-(4-chloro-5-cyano-2-methylperoxyanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 167445070
3-[4-chloro-5-cyano-2-(cyclopentylmethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444828
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056
2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane
CID 167444912
3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445026
3-[[4-chloro-5-cyano-2-[(1R,2R)-2-methylcyclopentyl]oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445036
3-[[4-chloro-5-cyano-2-(3-hydroxycyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444887
3-[[4-chloro-5-cyano-2-(2-methylcyclobutyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444856
3-[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanoanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155280036
3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444927
3-[[4-chloro-5-cyano-2-(2,2-dimethylcyclopentyl)oxyphenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167445077

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid?
The IUPAC name of 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid (CID 167444821) is 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid.
What is the SMILES notation for 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid?
The canonical SMILES for 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid is Cc1cc(C2CC2)c(SNc2cc(C#N)c(Cl)cc2OC2CCCC2)cc1C(=O)O.
What is the InChIKey of 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid?
The InChIKey is QEVTYMMVFRAGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c1-13-8-18(14-6-7-14)22(10-17(13)23(27)28)30-26-20-9-15(12-25)19(24)11-21(20)29-16-4-2-3-5-16/h8-11,14,16,26H,2-7H2,1H3,(H,27,28).
What are the key properties of 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid?
5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid has a molecular weight of 442.97 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid is sourced from PubChem (CID 167444821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).